[CPMD-list] highest levels of theory

[Robert Williams]

Dear list subscribers,

What might be regarded as the highest
levels of theory available in cpmd,
double numerical with polarization or better,
particularly that include functionals
appropriate for estimating dispersion forces -
such as pbe?

My initial calculations on a unit cell
of N-methylacetamide using the default
lda correlation (PZ) with pbe (from
contrib/pseudo/[H,C,N]_MT_PBE.psp)
yielded very accurate frequencies for
internal modes, with fairly accurate
displacements (INS intensities),
but fairly poor frequencies for interactions.
My calculations using dnp/gga/pbe with DMol3
have done better on all accounts except for INS intensities.

Could someone recommend a good
combination for correlation and
gradient correction?
GRADIENT CORRECTION [GGAX?,PBEX?, REVPBEX?] [GGAC?,PBEC?,REVPBEC?]?

-- 
Dr. Robert Williams
Dept. of Biomedical Informatics
Uniformed Services University
301-295-3568